3,3-dimethyl-1-{[5-(quinolin-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea

• ChemBase ID: 326295
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1c2c(nccc2)ccc1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H26N6O/c1-25(2)21(28)23-13-17-12-18-15-26(10-5-11-27(18)24-17)14-16-6-3-8-20-19(16)7-4-9-22-20/h3-4,6-9,12H,5,10-11,13-15H2,1-2H3,(H,23,28)
• InChIKey: MROJVTWIXXVNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-{[5-(quinolin-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• IUPAC Traditional name: 3,3-dimethyl-1-{[5-(quinolin-5-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• Synonyms: N,N-dimethyl-N'-{[5-(quinolin-5-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.004157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75580865
• LogD (pH = 7.4): 0.85550714
• Log P: 1.1729598
• Molar Refractivity: 120.677 cm^3
• Polarizability: 42.977142 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -2.33
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4